CID 235295

Caffeine, 8-(hydroxymethyl)-

Structural Information

Molecular Formula

C₉H₁₂N₄O₃

SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CO

InChI

InChI=1S/C9H12N4O3/c1-11-5(4-14)10-7-6(11)8(15)13(3)9(16)12(7)2/h14H,4H2,1-3H3

InChIKey

JHHAZAUOIYATAT-UHFFFAOYSA-N

Compound name

8-(hydroxymethyl)-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 224.09094 Da
Monoisotopic Mass: -0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.09822	146.9
[M+Na]+	247.08016	162.1
[M-H]-	223.08366	147.2
[M+NH4]+	242.12476	163.4
[M+K]+	263.05410	158.1
[M+H-H2O]+	207.08820	139.8
[M+HCOO]-	269.08914	167.5
[M+CH3COO]-	283.10479	189.2
[M+Na-2H]-	245.06561	151.4
[M]+	224.09039	153.2
[M]-	224.09149	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe